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Nitrovin hydrochloride |
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ID: API-45529 CAS:2315-20-0 Supplier:APIchem SMILES:o1c(/C=C/C(=N/N=C(/N)N)/C=C/c2oc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-] ChemMol.com FORMULA: C14H12N6O6
MASS: 360.2817
EXACT MASS: 360.0818321
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 7.0233 0.0000
O 3 2.6767 9.3870 0.0000
O 4 9.3870 2.6766 11.5261 0.0000
O 5 2.0886 9.0978 1.7320 11.4751 0.0000
O 6 9.0978 2.0886 11.4751 1.7321 11.1641 0.0000
N 7 1.7820 8.7104 0.9999 10.9682 1.0000 10.7961
N 8 8.7104 1.7820 10.9682 1.0000 10.7960 1.0000
N 9 3.6779 3.6779 6.2983 6.2983 5.6417 5.6417
N 10 4.6586 3.0883 7.2933 5.7643 6.5815 4.8967
N 11 6.0880 3.5687 8.7633 6.0720 7.8383 4.7713
N 12 4.6797 4.6798 7.3370 7.3371 6.2532 6.2532
C 13 1.0000 6.1233 3.3317 8.4257 3.0608 8.2085
C 14 6.1232 1.0000 8.4256 3.3318 8.2084 3.0609
C 15 1.7820 5.2445 4.3155 7.6518 3.8543 7.3163
C 16 5.2445 1.7820 7.6519 4.3155 7.3163 3.8543
C 17 1.6181 6.3703 3.0608 8.4658 3.3318 8.4525
C 18 6.3703 1.6180 8.4658 3.0608 8.4525 3.3318
C 19 3.5129 3.5129 5.9655 5.9655 5.5850 5.5850
C 20 2.6767 4.3966 5.0064 6.7103 4.7650 6.4840
C 21 4.3965 2.6767 6.7103 5.0064 6.4840 4.7650
C 22 1.0000 7.7282 1.7320 9.9687 1.7320 9.8157
C 23 7.7282 1.0000 9.9688 1.7320 9.8157 1.7320
C 24 1.6181 7.3702 2.0886 9.4452 2.6767 9.4525
C 25 7.3703 1.6180 9.4452 2.0885 9.4525 2.6766
C 26 5.0881 3.7047 7.7636 6.3490 6.8522 5.2550
H 27 1.9172 5.2920 4.5737 7.8004 3.8749 7.3272
H 28 5.2920 1.9172 7.8004 4.5737 7.3272 3.8748
H 29 2.2160 6.0334 3.5404 8.0134 3.9407 8.0985
H 30 6.0334 2.2160 8.0134 3.5404 8.0985 3.9407
H 31 2.8379 4.4965 4.9151 6.6424 4.8923 6.5781
H 32 4.4964 2.8379 6.6424 4.9151 6.5781 4.8924
H 33 2.2160 7.7559 1.9696 9.7232 2.9537 9.8254
H 34 7.7560 2.2160 9.7233 1.9695 9.8255 2.9537
H 35 6.4252 4.1177 9.1000 6.5486 8.0819 5.1618
H 36 6.4158 3.0481 9.0782 5.4871 8.2420 4.1554
H 37 5.1107 5.1108 7.7361 7.7362 6.5560 6.5560
H 38 4.0737 4.9130 6.7240 7.5888 5.6343 6.6131
N 7 N 8 N 9 N 10 N 11 N 12
------------------------------------------------------------------
N 7 0.0000
N 8 10.3506 0.0000
N 9 5.4574 5.4573 0.0000
N 10 6.4405 4.8529 1.0000 0.0000
N 11 7.8510 5.0777 2.6457 1.7320 0.0000
N 12 6.3805 6.3805 2.0000 1.7321 1.7320 0.0000
C 13 2.5876 7.7768 3.0000 4.0000 5.5678 4.3589
C 14 7.7768 2.5876 3.0000 2.6457 3.6056 4.3589
C 15 3.5202 6.9460 2.0000 3.0000 4.5825 3.4641
C 16 6.9460 3.5201 2.0000 1.7320 3.0000 3.4641
C 17 2.5876 7.9147 3.6779 4.6586 6.3140 5.2445
C 18 7.9147 2.5876 3.6779 3.5128 4.5981 5.2445
C 19 5.2268 5.2268 1.0000 1.7320 3.4641 3.0000
C 20 4.3155 6.0458 1.7320 2.6458 4.3589 3.6055
C 21 6.0458 4.3155 1.7321 2.0000 3.6056 3.6056
C 22 1.0000 9.3566 4.5663 5.5614 7.0483 5.6742
C 23 9.3567 1.0000 4.5663 4.0554 4.5513 5.6742
C 24 1.7821 8.9091 4.5663 5.5614 7.1702 5.9717
C 25 8.9091 1.7820 4.5663 4.2635 5.0902 5.9717
C 26 6.8515 5.3865 1.7321 1.0000 0.9999 1.0000
H 27 3.6991 7.0383 1.7732 2.7431 4.2029 2.9435
H 28 7.0384 3.6991 1.7732 1.2346 2.3800 2.9435
H 29 3.1609 7.5100 3.6730 4.6134 6.3162 5.3970
H 30 7.5101 3.1609 3.6729 3.6765 4.9358 5.3970
H 31 4.3267 6.0538 2.2901 3.1408 4.8708 4.2100
H 32 6.0538 4.3267 2.2900 2.6200 4.2100 4.2100
H 33 1.9763 9.2369 5.1140 6.1020 7.7364 6.5748
H 34 9.2371 1.9763 5.1140 4.8590 5.7101 6.5749
H 35 8.1639 5.5492 3.1407 2.2900 0.6199 1.8397
H 36 8.1931 4.4895 2.8292 1.8397 0.6201 2.2901
H 37 6.7618 6.7619 2.6200 2.2901 1.8397 0.6200
H 38 5.7640 6.6587 1.7732 1.8397 2.2900 0.6200
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 5.1962 0.0000
C 15 1.0000 4.3589 0.0000
C 16 4.3589 1.0000 3.4641 0.0000
C 17 1.0000 5.3932 1.7821 4.6797 0.0000
C 18 5.3932 1.0000 4.6797 1.7821 5.4052 0.0000
C 19 2.6458 2.6457 1.7320 1.7320 3.0883 3.0883
C 20 1.7320 3.4641 0.9999 2.6458 2.0886 3.7047
C 21 3.4641 1.7320 2.6457 1.0001 3.7046 2.0886
C 22 1.6180 6.7871 2.5876 5.9717 1.6180 6.9147
C 23 6.7872 1.6181 5.9717 2.5876 6.9148 1.6181
C 24 1.6180 6.3929 2.5876 5.6742 1.0000 6.3867
C 25 6.3930 1.6180 5.6742 2.5876 6.3868 1.0000
C 26 4.5826 3.4641 3.6056 2.6457 5.3565 4.3965
H 27 1.4158 4.4726 0.6199 3.5191 2.3266 4.9129
H 28 4.4727 1.4158 3.5191 0.6199 4.9130 2.3266
H 29 1.4538 5.0410 1.9763 4.4089 0.6200 4.9619
H 30 5.0410 1.4537 4.4088 1.9763 4.9619 0.6200
H 31 1.8397 3.5191 1.4158 2.8292 1.8744 3.5882
H 32 3.5192 1.8397 2.8292 1.4158 3.5882 1.8744
H 33 2.2160 6.7663 3.1609 6.1024 1.4537 6.6805
H 34 6.7664 2.2160 6.1025 3.1610 6.6806 1.4537
H 35 5.9769 4.2100 5.0104 3.6199 6.7693 5.2057
H 36 5.8193 3.2069 4.8212 2.7430 6.4982 4.2069
H 37 4.8708 4.8708 4.0130 4.0130 5.7847 5.7847
H 38 3.7980 4.4726 2.9435 3.5191 4.7117 5.2919
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.0000 0.0000
C 21 1.0000 1.7321 0.0000
C 22 4.2636 3.3317 5.0580 0.0000
C 23 4.2636 5.0580 3.3318 8.3615 0.0000
C 24 4.0554 3.0608 4.7031 1.0000 7.9091 0.0000
C 25 4.0554 4.7032 3.0608 7.9091 0.9999 7.3616
C 26 2.6458 3.4641 3.0001 6.0499 4.7031 6.1915
H 27 1.8396 1.4157 2.8292 2.8491 6.0895 3.0317
H 28 1.8397 2.8292 1.4158 6.0895 2.8491 5.8900
H 29 2.9448 1.9696 3.4125 2.2160 6.5117 1.4537
H 30 2.9448 3.4126 1.9696 6.5117 2.2160 5.9263
H 31 1.4158 0.6200 1.8397 3.3268 5.0548 2.8743
H 32 1.4158 1.8397 0.6199 5.0547 3.3269 4.5839
H 33 4.5404 3.5404 5.1145 1.4538 8.2392 0.6200
H 34 4.5405 5.1147 3.5405 8.2392 1.4537 7.6348
H 35 4.0129 4.8707 4.2100 7.4040 5.0848 7.5912
H 36 3.5191 4.4726 3.4849 7.3508 4.0113 7.3955
H 37 3.6200 4.2100 4.2101 6.1105 6.1106 6.4712
H 38 2.7430 3.2069 3.4849 5.0708 5.8900 5.4016
C 25 C 26 H 27 H 28 H 29 H 30
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C 25 0.0000
C 26 5.0580 0.0000
H 27 5.8900 3.2070 0.0000
H 28 3.0317 2.0699 3.4641 0.0000
H 29 5.9263 5.3947 2.5803 4.7106 0.0000
H 30 1.4537 4.6191 4.7106 2.5802 4.4838 0.0000
H 31 4.5840 4.0131 1.9436 3.1269 1.5862 3.2066
H 32 2.8744 3.6200 3.1269 1.9436 3.2066 1.5863
H 33 7.6347 6.7655 3.6317 6.3590 1.7288 6.1853
H 34 0.6200 5.6699 6.3591 3.6317 6.1853 1.7289
H 35 5.6679 1.4157 4.5825 3.0000 6.8092 5.5528
H 36 4.6137 1.4158 4.5048 2.1385 6.4423 4.5994
H 37 6.4712 1.4158 3.4641 3.4642 5.9666 5.9666
H 38 6.0895 1.4158 2.3903 3.0713 4.9052 5.3736
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 1.7320 0.0000
H 33 3.2750 4.9345 0.0000
H 34 4.9346 3.2751 7.8659 0.0000
H 35 5.4053 4.8184 8.1713 6.2866 0.0000
H 36 4.9340 4.0601 7.9406 5.2305 1.0739 0.0000
H 37 4.8185 4.8185 7.0814 7.0815 1.7321 2.4523
H 38 3.8242 4.0601 6.0102 6.6761 2.4521 2.8059
H 37 H 38
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H 37 0.0000
H 38 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.4007850089
O 2 -0.4007850089
O 3 -0.5734749507
O 4 -0.5734749507
O 5 0.0446423088
O 6 0.0446423088
N 7 0.1186087443
N 8 0.1186087443
N 9 -0.0712879613
N 10 0.0446861608
N 11 -0.2874110837
N 12 -0.2874110837
C 13 0.1350707525
C 14 0.1350707525
C 15 -0.0170155179
C 16 -0.0170155179
C 17 -0.0093429797
C 18 -0.0093429797
C 19 0.1027387075
C 20 -0.0297624734
C 21 -0.0297624734
C 22 0.4379717330
C 23 0.4379717330
C 24 0.0594269292
C 25 0.0594269292
C 26 0.4041256248
H 27 0.0654883585
H 28 0.0654883585
H 29 0.0657450281
H 30 0.0657450281
H 31 0.0640818877
H 32 0.0640818877
H 33 0.0721966020
H 34 0.0721966020
H 35 0.2547142023
H 36 0.2547142023
H 37 0.2547142023
H 38 0.2547142023
BOND ANGLES
22 1 13 Car O2 Car 107.997
1 13 15 O2 Car C2 126.000
1 13 17 O2 Car Car 108.003
13 1 22 Car O2 Car 107.997
1 22 24 O2 Car Car 108.003
23 2 14 Car O2 Car 108.002
2 14 16 O2 Car C2 125.997
2 14 18 O2 Car Car 107.997
14 2 23 Car O2 Car 108.002
2 23 25 O2 Car Car 107.999
19 9 10 C2 N2 Ng+ 119.998
9 10 26 N2 Ng+ C+ 119.997
10 9 19 Ng+ N2 C2 119.998
9 19 20 N2 C2 C2 119.998
9 19 21 N2 C2 C2 120.005
35 11 26 HC Ng+ C+ 120.001
36 11 26 HC Ng+ C+ 120.000
26 11 35 C+ Ng+ HC 120.001
36 11 35 HC Ng+ HC 119.999
26 11 36 C+ Ng+ HC 120.000
35 11 36 HC Ng+ HC 119.999
37 12 26 HC Ng+ C+ 119.998
38 12 26 HC Ng+ C+ 120.001
26 12 37 C+ Ng+ HC 119.998
38 12 37 HC Ng+ HC 120.001
26 12 38 C+ Ng+ HC 120.001
37 12 38 HC Ng+ HC 120.001
17 13 15 Car Car C2 125.997
13 15 20 Car C2 C2 120.001
13 15 27 Car C2 HC 119.999
15 13 17 C2 Car Car 125.997
13 17 24 Car Car Car 107.998
13 17 29 Car Car HC 126.004
18 14 16 Car Car C2 126.006
14 16 21 Car C2 C2 119.992
14 16 28 Car C2 HC 120.004
16 14 18 C2 Car Car 126.006
14 18 25 Car Car Car 107.998
14 18 30 Car Car HC 126.000
27 15 20 HC C2 C2 120.000
15 20 31 C2 C2 HC 120.002
20 15 27 C2 C2 HC 120.000
28 16 21 HC C2 C2 120.004
16 21 32 C2 C2 HC 120.004
21 16 28 C2 C2 HC 120.004
29 17 24 HC Car Car 125.997
17 24 33 Car Car HC 125.997
24 17 29 Car Car HC 125.997
30 18 25 HC Car Car 126.002
18 25 34 Car Car HC 125.995
25 18 30 Car Car HC 126.002
21 19 20 C2 C2 C2 119.997
19 20 31 C2 C2 HC 119.997
20 19 21 C2 C2 C2 119.997
19 21 32 C2 C2 HC 120.004
TORSION ANGLES
22 1 13 15 179.974
22 1 13 17 0.026
13 1 22 7 179.974
13 1 22 24 0.026
23 2 14 16 179.974
23 2 14 18 0.026
14 2 23 8 179.974
14 2 23 25 0.026
3 7 22 1 179.974
3 7 22 24 0.026
5 7 22 1 0.026
5 7 22 24 179.974
4 8 23 2 179.974
4 8 23 25 0.026
6 8 23 2 0.026
6 8 23 25 179.974
19 9 10 26 179.974
10 9 19 20 179.974
10 9 19 21 0.026
9 10 26 11 179.974
9 10 26 12 0.026
35 11 26 10 179.974
35 11 26 12 0.026
36 11 26 10 0.026
36 11 26 12 179.974
37 12 26 10 179.974
37 12 26 11 0.026
38 12 26 10 0.026
38 12 26 11 179.974
1 13 15 20 179.974
1 13 15 27 0.026
17 13 15 20 0.026
17 13 15 27 179.974
1 13 17 24 0.026
1 13 17 29 179.974
15 13 17 24 179.974
15 13 17 29 0.026
2 14 16 21 179.974
2 14 16 28 0.026
18 14 16 21 0.026
18 14 16 28 179.974
2 14 18 25 0.026
2 14 18 30 179.974
16 14 18 25 179.974
16 14 18 30 0.026
13 15 20 19 179.974
13 15 20 31 0.026
27 15 20 19 0.026
27 15 20 31 179.974
14 16 21 19 179.974
14 16 21 32 0.026
28 16 21 19 0.026
28 16 21 32 179.974
13 17 24 22 0.026
13 17 24 33 179.974
29 17 24 22 179.974
29 17 24 33 0.026
14 18 25 23 0.026
14 18 25 34 179.974
30 18 25 23 179.974
30 18 25 34 0.026
9 19 20 15 0.026
9 19 20 31 179.974
21 19 20 15 179.974
21 19 20 31 0.026
9 19 21 16 0.026
9 19 21 32 179.974
20 19 21 16 179.974
20 19 21 32 0.026
1 22 24 17 0.026
1 22 24 33 179.974
7 22 24 17 179.974
7 22 24 33 0.026
2 23 25 18 0.026
2 23 25 34 179.974
8 23 25 18 179.974
8 23 25 34 0.026
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